Working directory : /state/partition2/1195973/molpro.YxWQvl0Qol/ Global scratch directory : /state/partition2/1195973/molpro.YxWQvl0Qol/ Wavefunction directory : /home/boggio/wfu/ Main file repository : /state/partition2/1195973/molpro.YxWQvl0Qol/ id : irsamc Nodes nprocs compute-14-3.local 1 GA implementation: MPI file GA implementation (serial work in mppx): MPI file Using customized tuning parameters: mindgm=1; mindgv=20; mindgc=4; mindgr=1; noblas=0; minvec=7 default implementation of scratch files=df Variables initialized (1009), CPU time= 0.00 sec ***,pyrazine, CASPT3(10,8)/aug-cc-pVTZ 1Ag,1Au calculation memory,2000,m file,2,pyrazine_sa2cas8_avtz_au.wfu GEOMTYP=xyz BOHR GEOMETRY={ 10 CC3/aug-cc-pVTZ S0 optimised geometry N -0.00000000 0.00000000 -2.66620111 N 0.00000000 0.00000000 2.66620111 C -0.00000000 2.13188686 -1.31510863 C -0.00000000 -2.13188686 -1.31510863 C 0.00000000 2.13188686 1.31510863 C 0.00000000 -2.13188686 1.31510863 H -0.00000000 3.88751412 -2.35234226 H -0.00000000 -3.88751412 -2.35234226 H 0.00000000 3.88751412 2.35234226 H -0.00000000 -3.88751412 2.35234226} BASIS=AVTZ INT {MULTI occ,6,2,4,1,5,2,3,1 closed,5,0,4,0,4,0,3,0 wf,42,1,0 wf,42,8,0 canonical print,orbitals,civector} {RS3,shift=0.3 wf,42,1,0} {RS3,shift=0.3 wf,42,8,0} {RS3,shift=0.3,ipea=0.25 wf,42,1,0} {RS3,shift=0.3,ipea=0.25 wf,42,8,0} Commands initialized (810), CPU time= 0.01 sec, 661 directives. Default parameters read. Elapsed time= 0.09 sec Checking input... Passed 1 *** PROGRAM SYSTEM MOLPRO *** Copyright, TTI GmbH Stuttgart, 2015 Version 2021.2 linked Jun 2 2021 16:00:59 ********************************************************************************************************************************** LABEL * pyrazine, CASPT3(10,8)/aug-cc-pVTZ 1Ag,1Au calculation 64 bit serial version DATE: 21-Jan-22 TIME: 17:48:27 ********************************************************************************************************************************** SHA1: 1987c3f1b0c3ae76932bc24993909f2d7ae6b1f1 ********************************************************************************************************************************** Memory per process: 2000 MW Total memory per node: 2000 MW GA preallocation disabled GA check disabled Variable memory set to 2000.0 MW Permanent file 2 pyrazine_sa2cas8_avtz_au.wfu assigned. Implementation=df Size= 19.77 MB PROGRAM * RESTART Reading variables from file 2 _AVOGAD = 0.60221367D+24 1/MOL _BOLTZ = 0.00000000 _EV = 0.03674932 _ENULL = 0.00000000 _KJOULE = 0.00038088 _KJOULE/MOL = 0.00038088 _CM = 0.00000456 _CM-1 = 0.00000456 _DEB2SI = 0.00000000 _AMU2AU = 1822.88839000 _KCAL = 0.00159360 _KCAL/MOL = 0.00159360 _KELVIN = 0.00000317 _JOULE = 0.00000000 _HERTZ = 0.00000000 _HZ = 0.00000000 _PLANCK = 0.00000000 _TOA = 0.52917721 _TOANG = 0.52917721 _TOCM = 0.21947463D+06 CM-1 _TODEBYE = 2.54158000 _TOE = 0.00000000 _TOEV = 27.21138505 _TOHERTZ = 0.65796839D+16 HZ _TOHZ = 0.65796839D+16 HZ _TOK = 0.31577504D+06 K _TOKCAL = 627.50960000 _TOKELVIN = 0.31577504D+06 K _TOKJ = 2625.50000000 _TOKJOULE = 2625.50000000 _TOKG = 0.00000000 _ANG = 1.88972612 _ANGSTROM = 1.88972612 _FNUC = 0.00000000 _BASIS = AVTZ _ZUNIT = BOHR _NELEC = 42.00000000 _PROGRAM = MULTI _DMX(2) = 0.00000000 _DMY(2) = 0.00000000 _DMZ(2) = 0.00000000 _DMX_SCF = 0.00000000 _DMY_SCF = 0.00000000 _DMZ_SCF = 0.00000000 _HOMO = 1.40000000 _EHOMO = -0.35778326 _LUMO = 2.20000000 _ELUMO = 0.09274428 _ENERGY(1:2) = -262.84916146 -262.63221386 _ENERGY_METHOD = MULTI _ENERGY_BASIS = aug-cc-pVTZ _ENUC = 209.08204438 _IPROC_MPP = 0.00000000 _IPROC_MPPX = 0.00000000 _ORBITAL = 2141.20000000 _STATUS = 1.00000000 _VERSION = 0.20190010D+07 _DATE = 13-Nov-19 _LASTORB = MCSCF _MACHINE = 64 bit serial version _OUTPUT = /home/boggio/PYRAZINE/molpro.xml _PGROUP = D2h _TIME = 14:26:26 _LIBMOL = /home/thierry/PROGRAMS/Molpro2018/Molpro_release/lib/ _DMX_CC(1:2) = -0.00000000 -0.00000000 _DMY_CC(1:2) = -0.00000000 -0.00000000 _DMZ_CC(1:2) = -0.00000000 -0.00000000 _DMX_NUC(1:2) = 0.00000000 0.00000000 _DMY_NUC(1:2) = 0.00000000 0.00000000 _DMZ_NUC(1:2) = 0.00000000 0.00000000 _TRDMX = -0.00000000 _TRDMY = -0.00000000 _TRDMZ = -0.00000000 Geometry written to block 1 of record 700 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 2 9 19.77 500 610 700 1000 520 2100 2140 1001 2141 VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF PROGRAMS * TOTAL RESTART CPU TIMES * 0.12 0.02 REAL TIME * 0.18 SEC DISK USED * 31.26 MB ********************************************************************************************************************************** SETTING GEOMTYP = XYZ ZUNIT=BOHR SETTING BASIS = AVTZ Using spherical harmonics Library entry N S aug-cc-pVTZ selected for orbital group 1 Library entry N P aug-cc-pVTZ selected for orbital group 1 Library entry N D aug-cc-pVTZ selected for orbital group 1 Library entry N F aug-cc-pVTZ selected for orbital group 1 Library entry C S aug-cc-pVTZ selected for orbital group 2 Library entry C P aug-cc-pVTZ selected for orbital group 2 Library entry C D aug-cc-pVTZ selected for orbital group 2 Library entry C F aug-cc-pVTZ selected for orbital group 2 Library entry H S aug-cc-pVTZ selected for orbital group 3 Library entry H P aug-cc-pVTZ selected for orbital group 3 Library entry H D aug-cc-pVTZ selected for orbital group 3 PROGRAM * SEWARD (Integral evaluation for generally contracted gaussian basis sets) Author: Roland Lindh, 1990 Geometry written to block 1 of record 700 Point group D2h ATOMIC COORDINATES NR ATOM CHARGE X Y Z 1 N 7.00 0.000000000 0.000000000 -2.666201110 2 N 7.00 0.000000000 0.000000000 2.666201110 3 C 6.00 0.000000000 2.131886860 -1.315108630 4 C 6.00 0.000000000 -2.131886860 -1.315108630 5 C 6.00 0.000000000 2.131886860 1.315108630 6 C 6.00 0.000000000 -2.131886860 1.315108630 7 H 1.00 0.000000000 3.887514120 -2.352342260 8 H 1.00 0.000000000 -3.887514120 -2.352342260 9 H 1.00 0.000000000 3.887514120 2.352342260 10 H 1.00 0.000000000 -3.887514120 2.352342260 Bond lengths in Bohr (Angstrom) 1-3 2.523963643 1-4 2.523963643 2-5 2.523963643 2-6 2.523963643 3-5 2.630217260 ( 1.335624041) ( 1.335624041) ( 1.335624041) ( 1.335624041) ( 1.391851034) 3- 7 2.039137239 4- 6 2.630217260 4- 8 2.039137239 5- 9 2.039137239 6-10 2.039137239 ( 1.079064957) ( 1.391851034) ( 1.079064957) ( 1.079064957) ( 1.079064957) Bond angles 1-3-5 122.36465515 1-3-7 117.06053219 1-4-6 122.36465515 1-4-8 117.06053219 2- 5- 3 122.36465515 2- 5- 9 117.06053219 2- 6- 4 122.36465515 2- 6-10 117.06053219 3- 1- 4 115.27068970 3- 5- 9 120.57481266 4- 6-10 120.57481266 5- 2- 6 115.27068970 5-3-7 120.57481266 6-4-8 120.57481266 NUCLEAR CHARGE: 42 NUMBER OF PRIMITIVE AOS: 510 NUMBER OF SYMMETRY AOS: 448 NUMBER OF CONTRACTIONS: 368 ( 65Ag + 34B3u + 57B2u + 28B1g + 65B1u + 34B2g + 57B3g + 28Au ) NUMBER OF INNER CORE ORBITALS: 0 ( 0Ag + 0B3u + 0B2u + 0B1g + 0B1u + 0B2g + 0B3g + 0Au ) NUMBER OF OUTER CORE ORBITALS: 6 ( 2Ag + 0B3u + 1B2u + 0B1g + 2B1u + 0B2g + 1B3g + 0Au ) NUMBER OF VALENCE ORBITALS: 28 ( 6Ag + 2B3u + 5B2u + 1B1g + 6B1u + 2B2g + 5B3g + 1Au ) NUCLEAR REPULSION ENERGY 209.08204438 Eigenvalues of metric 1 0.528E-04 0.121E-03 0.410E-03 0.572E-03 0.901E-03 0.108E-02 0.147E-02 0.228E-02 2 0.245E-02 0.598E-02 0.144E-01 0.155E-01 0.213E-01 0.355E-01 0.490E-01 0.661E-01 3 0.150E-04 0.595E-04 0.636E-04 0.379E-03 0.601E-03 0.881E-03 0.101E-02 0.114E-02 4 0.267E-02 0.464E-02 0.790E-02 0.106E-01 0.472E-01 0.479E-01 0.808E-01 0.962E-01 5 0.412E-05 0.988E-05 0.162E-04 0.723E-04 0.175E-03 0.214E-03 0.397E-03 0.705E-03 6 0.428E-03 0.152E-02 0.297E-02 0.489E-02 0.616E-02 0.958E-02 0.159E-01 0.252E-01 7 0.617E-05 0.716E-05 0.924E-05 0.194E-04 0.123E-03 0.147E-03 0.269E-03 0.386E-03 8 0.412E-03 0.175E-02 0.289E-02 0.398E-02 0.827E-02 0.125E-01 0.141E-01 0.206E-01 Contracted 2-electron integrals neglected if value below 1.0D-12 AO integral compression algorithm 1 Integral accuracy 1.0D-12 2132.017 MB (compressed) written to integral file ( 64.7%) NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 294533122. BUFFER LENGTH: 32768 NUMBER OF SEGMENTS: 10 SEGMENT LENGTH: 31999737 RECORD LENGTH: 524288 Memory used in sort: 32.56 MW SORT1 READ 411987168. AND WROTE 294317339. INTEGRALS IN 847 RECORDS. CPU TIME: 13.20 SEC, REAL TIME: 15.96 SEC SORT2 READ 294317339. AND WROTE 294533122. INTEGRALS IN 8133 RECORDS. CPU TIME: 4.54 SEC, REAL TIME: 5.73 SEC FILE SIZES: FILE 1: 2165.3 MBYTE, FILE 4: 3552.6 MBYTE, TOTAL: 5717.9 MBYTE OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 19 1556.10 500 700 610 900 950 970 1001 129 960 1100 VAR GEOM BASINP SYMINP ZMAT AOBASIS BASIS P2S ABASIS S 1400 1410 1200 1210 1080 1600 1650 1300 1700 T V H0 H01 AOSYM SMH MOLCAS ERIS OPER 2 9 19.77 500 610 700 1000 520 2100 2140 1001 2141 VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF PROGRAMS * TOTAL INT RESTART CPU TIMES * 44.91 44.79 0.02 REAL TIME * 165.56 SEC DISK USED * 5.34 GB ********************************************************************************************************************************** PROGRAM * MULTI (Direct Multiconfiguration SCF) Authors: P.J. Knowles, H.-J. Werner (1984) D.A. Kreplin, P.J. Knowles, H.-J. Werner (2019) Number of closed-shell orbitals: 16 ( 5 0 4 0 4 0 3 0 ) Number of active orbitals: 8 ( 1 2 0 1 1 2 0 1 ) Number of external orbitals: 344 ( 59 32 53 27 60 32 54 27 ) State symmetry 1 Number of active electrons: 10 Spin symmetry=Singlet Space symmetry=1 Number of states: 1 Number of CSFs: 176 (396 determinants, 3136 intermediate states) State symmetry 2 Number of active electrons: 10 Spin symmetry=Singlet Space symmetry=8 Number of states: 1 Number of CSFs: 136 (388 determinants, 3136 intermediate states) Molecular orbitals read from record 2141.2 Type=MCSCF/NATURAL (state averaged) Wavefunction dump at record 2141.2 Convergence thresholds 0.10E-04 (gradient) 0.10E-05 (energy) Weight factors for state symmetry 1: 0.50000 Weight factors for state symmetry 2: 0.50000 Number of orbital rotations: 1219 ( 9 closed/active, 909 closed/virtual, 0 active/active, 301 active/virtual ) Total number of variables: 2003 Second-order MCSCF: L-BFGS accelerated ITER MIC NCI NEG ENERGY(VAR) ENERGY(PROJ) ENERGY CHANGE GRAD(0) GRAD(ORB) GRAD(CI) STEP TIME 1 7 6 0 -262.74068766 -262.74068766 0.00000000 0.00000004 0.00000000 0.00000000 0.39E-07 4.29 CONVERGENCE REACHED! Final gradient: 0.00000000 ( 0.13E-10) Final energy: -262.74068766 Molecular orbital coefficients: Orbital Occupation Energy Cen Mu Typ Coefficients 1.1 2.00000 0.00000 1 1 s 0.99882 2.1 2.00000 0.00000 3 1 s 1.00056 3.1 2.00000 0.00000 1 2 s 0.65993 3 2 s 0.59929 4.1 2.00000 0.00000 1 2 s -0.50562 3 2 s 0.59529 3 1 py 0.34021 3 1 pz 0.48513 7 1 s 0.32309 5.1 2.00000 0.00000 1 1 pz 0.25885 3 1 py -0.45679 3 1 pz 0.55052 7 1 s -0.63762 7 3 s 0.28815 6.1 1.00000 0.00000 1 2 s -0.30042 1 1 pz 0.77718 3 1 pz -0.55902 7 1 s 0.32622 1.2 1.00000 0.00000 1 1 px 0.53354 3 1 px 0.61398 2.2 1.00000 0.00000 1 1 px 0.90431 3 1 px -0.67543 1.3 2.00000 0.00000 3 1 s 1.00102 2.3 2.00000 0.00000 1 1 py 0.29381 3 2 s 0.90492 7 1 s 0.32578 3.3 2.00000 0.00000 1 1 py -0.61315 3 1 py 0.43806 3 1 pz 0.67858 4.3 2.00000 0.00000 3 4 s 0.31377 3 1 py 0.58117 3 1 pz -0.57096 7 1 s 0.72695 7 3 s -0.41217 1.4 1.00000 0.00000 3 1 px 0.87100 1.5 2.00000 0.00000 1 1 s 0.99938 2.5 2.00000 0.00000 3 1 s 1.00058 3.5 2.00000 0.00000 1 2 s 0.78186 3 2 s 0.46025 7 3 s -0.28089 4.5 2.00000 0.00000 3 2 s 0.44594 3 4 s 0.33596 3 1 py 0.52826 7 1 s 0.81562 7 3 s -0.32194 5.5 1.00000 0.00000 1 2 s -0.39572 1 5 s -0.58321 1 1 pz 0.81410 3 2 s 0.33312 3 5 s 0.68472 1.6 1.00000 0.00000 1 1 px 0.74082 3 1 px 0.46244 2.6 1.00000 0.00000 1 1 px -0.77319 3 1 px 1.07066 1.7 2.00000 0.00000 3 1 s 1.00030 2.7 2.00000 0.00000 1 1 py 0.51450 1 3 py -0.29689 3 2 s 0.71245 3 5 s 0.27837 3 1 pz -0.35338 7 1 s 0.41605 7 3 s -0.54213 3.7 2.00000 0.00000 1 1 py -0.50991 3 5 s 0.29582 3 1 py 0.68594 7 1 s 0.75521 7 3 s -0.27051 1.8 1.00000 0.00000 3 1 px 1.00680 CI Coefficients of symmetry 1 ============================= 2 20 2 2 20 0 0.93278110 2 22 2 2 00 0 -0.16004791 2 20 0 2 20 2 -0.14874498 2 2b a 2 b0 a 0.09450309 2 2a b 2 a0 b 0.09450309 2 2a b 2 b0 a -0.07941642 2 2b a 2 a0 b -0.07941642 2 ab 2 2 ba 0 -0.06871505 2 ba 2 2 ab 0 -0.06871505 2 b0 a 2 2b a 0.06121132 2 a0 b 2 2a b 0.06121132 2 bb 2 2 aa 0 0.05304559 2 aa 2 2 bb 0 0.05304559 Energy: -262.84916146 CI Coefficients of symmetry 8 ============================= a 20 2 2 20 b -0.63637471 b 20 2 2 20 a 0.63637471 2 2a 2 a b0 b 0.11186344 2 2b 2 b a0 a 0.11186344 2 2b 2 a a0 b -0.10829713 2 2a 2 b b0 a -0.10829713 a 2a b 2 2b 0 -0.09208974 b 2b a 2 2a 0 -0.09208974 2 20 a b 20 2 0.08472004 2 20 b a 20 2 -0.08472004 2 22 b a 20 0 0.07021248 2 22 a b 20 0 -0.07021248 b aa 2 2 20 b -0.06567978 a bb 2 2 20 a -0.06567978 a 20 2 2 bb a 0.06303141 b 20 2 2 aa b 0.06303141 b ab 2 2 20 a 0.06227935 a ba 2 2 20 b 0.06227935 a 22 2 2 00 b 0.06123331 b 22 2 2 00 a -0.06123331 a 22 0 2 20 b 0.05954743 b 22 0 2 20 a -0.05954743 a 20 2 2 ba b -0.05541175 b 20 2 2 ab a -0.05541175 b 2a a 2 2b 0 0.05382074 a 2b b 2 2a 0 0.05382074 Energy: -262.63221386 Results for state 1.1 ===================== !MCSCF STATE 1.1 Energy -262.849161456580 Nuclear energy 209.08204438 Kinetic energy 262.69191071 One electron energy -769.37713436 Two electron energy 297.44592853 Virial ratio 2.00059861 !MCSCF STATE 1.1 Dipole moment 0.00000000 0.00000000 0.00000000 Dipole moment /Debye 0.00000000 0.00000000 0.00000000 Results for state 1.8 ===================== !MCSCF STATE 1.8 Energy -262.632213864865 Nuclear energy 209.08204438 Kinetic energy 262.50246329 One electron energy -768.90648956 Two electron energy 297.19223132 Virial ratio 2.00049428 !MCSCF STATE 1.8 Dipole moment 0.00000000 0.00000000 0.00000000 Dipole moment /Debye 0.00000000 0.00000000 0.00000000 State-averaged charge density matrix saved on record 2141.2 (density set 1) No non-zero expectation values PSEUDO CANONICAL ORBITALS (STATE AVERAGED) ========================================== Orbital Occupation Energy Cen Mu Typ Coefficients 1.1 2.00000 -15.61015 1 1 s 0.99882 2.1 2.00000 -11.26494 3 1 s 1.00056 3.1 2.00000 -1.30751 1 2 s 0.65993 3 2 s 0.59929 4.1 2.00000 -0.89466 1 2 s -0.50562 3 2 s 0.59529 3 1 py 0.34021 3 1 pz 0.48513 7 1 s 0.32309 5.1 2.00000 -0.71528 1 1 pz 0.25885 3 1 py -0.45679 3 1 pz 0.55052 7 1 s -0.63762 7 3 s 0.28815 6.1 1.54266 -0.35585 1 2 s -0.30042 1 1 pz 0.77718 3 1 pz -0.55902 7 1 s 0.32622 1.2 1.95067 -0.57026 1 1 px 0.53585 3 1 px 0.61226 2.2 0.15428 0.09235 1 1 px 0.90294 3 1 px -0.67700 1.3 2.00000 -11.26499 3 1 s 1.00102 2.3 2.00000 -1.04645 1 1 py 0.29381 3 2 s 0.90492 7 1 s 0.32578 3.3 2.00000 -0.69975 1 1 py -0.61315 3 1 py 0.43806 3 1 pz 0.67858 4.3 2.00000 -0.59978 3 4 s 0.31377 3 1 py 0.58117 3 1 pz -0.57096 7 1 s 0.72695 7 3 s -0.41217 1.4 1.90397 -0.34950 3 1 px 0.87100 1.5 2.00000 -15.61017 1 1 s 0.99938 2.5 2.00000 -11.26380 3 1 s 1.00058 3.5 2.00000 -1.22112 1 2 s 0.78186 3 2 s 0.46025 7 3 s -0.28089 4.5 2.00000 -0.66931 3 2 s 0.44594 3 4 s 0.33596 3 1 py 0.52826 7 1 s 0.81562 7 3 s -0.32194 5.5 1.95319 -0.48139 1 2 s -0.39572 1 5 s -0.58321 1 1 pz 0.81410 3 2 s 0.33312 3 5 s 0.68472 1.6 1.89167 -0.43938 1 1 px 0.73634 3 1 px 0.46862 2.6 0.06213 0.35825 1 1 px -0.77746 3 1 px 1.06797 1.7 2.00000 -11.26381 3 1 s 1.00030 2.7 2.00000 -0.88756 1 1 py 0.51450 1 3 py -0.29689 3 2 s 0.71245 3 5 s 0.27837 3 1 pz -0.35338 7 1 s 0.41605 7 3 s -0.54213 3.7 2.00000 -0.54683 1 1 py -0.50991 3 5 s 0.29582 3 1 py 0.68594 7 1 s 0.75521 7 3 s -0.27051 1.8 0.54143 0.05967 3 1 px 1.00680 Canonical orbital dump (state averaged) at molpro section 2141.2 (Orbital set 2) Reoptimze the CI vectors with pseudo canonical orbitals CI Coefficients of symmetry 1 ============================= 2 20 2 2 20 0 0.93288466 2 22 2 2 00 0 -0.16004791 2 20 0 2 20 2 -0.14888824 2 2a b 2 a0 b 0.09444717 2 2b a 2 b0 a 0.09444717 2 2a b 2 b0 a -0.07942999 2 2b a 2 a0 b -0.07942999 2 ab 2 2 ba 0 -0.06888257 2 ba 2 2 ab 0 -0.06888257 2 a0 b 2 2a b 0.06124618 2 b0 a 2 2b a 0.06124618 2 bb 2 2 aa 0 0.05304559 2 aa 2 2 bb 0 0.05304559 Energy: -262.84916146 CI Coefficients of symmetry 8 ============================= a 20 2 2 20 b -0.63622362 b 20 2 2 20 a 0.63622362 2 2a 2 a b0 b 0.11192337 2 2b 2 b a0 a 0.11192337 2 2b 2 a a0 b -0.10835655 2 2a 2 b b0 a -0.10835655 b 2b a 2 2a 0 -0.09196542 a 2a b 2 2b 0 -0.09196542 2 20 b a 20 2 -0.08484730 2 20 a b 20 2 0.08484730 2 22 b a 20 0 0.07036911 2 22 a b 20 0 -0.07036911 a bb 2 2 20 a -0.06566351 b aa 2 2 20 b -0.06566351 b 20 2 2 aa b 0.06305214 a 20 2 2 bb a 0.06305214 a 22 2 2 00 b 0.06123331 b 22 2 2 00 a -0.06123331 a ba 2 2 20 b 0.06078279 b ab 2 2 20 a 0.06078279 a 22 0 2 20 b 0.05958005 b 22 0 2 20 a -0.05958005 b 20 2 2 ab a -0.05915106 a 20 2 2 ba b -0.05915106 b 2a a 2 2b 0 0.05379259 a 2b b 2 2a 0 0.05379259 Energy: -262.63221386 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 1616.38 500 700 610 900 950 970 1001 129 960 1100 VAR GEOM BASINP SYMINP ZMAT AOBASIS BASIS P2S ABASIS S 1400 1410 1200 1210 1080 1600 1650 1300 1700 1380 T V H0 H01 AOSYM SMH MOLCAS ERIS OPER JKOP 2 9 19.78 500 610 700 1000 520 2100 2140 1001 2141 VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF PROGRAMS * TOTAL MULTI INT RESTART CPU TIMES * 52.39 7.48 44.79 0.02 REAL TIME * 176.26 SEC DISK USED * 5.34 GB ********************************************************************************************************************************** PROGRAM * CI (Multireference internally contracted CI) Authors: H.-J. Werner, P.J. Knowles, 1987 PROGRAM * RS3 (Multireference RS Perturbation Theory) Authors: H.-J. Werner (1993), P. Celani (1998) Level shift= 0.30 Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.00D-06 Number of optimized states: 1 Roots: 1 Number of reference states: 1 Roots: 1 Reference symmetry: 1 Singlet Number of electrons: 42 Maximum number of shells: 6 Maximum number of spin couplings: 42 Reference space: 128 conf 176 CSFs N elec internal: 20454 conf 46746 CSFs N-1 el internal: 30196 conf 117332 CSFs N-2 el internal: 14571 conf 82886 CSFs Number of electrons in valence space: 30 Maximum number of open shell orbitals in reference space: 6 Maximum number of open shell orbitals in internal spaces: 10 Number of core orbitals: 6 ( 2 0 1 0 2 0 1 0 ) Number of closed-shell orbitals: 10 ( 3 0 3 0 2 0 2 0 ) Number of active orbitals: 8 ( 1 2 0 1 1 2 0 1 ) Number of external orbitals: 344 ( 59 32 53 27 60 32 54 27 ) Molecular orbitals read from record 2141.2 Type=MCSCF/CANONICAL (state averaged) Integral transformation finished. Total CPU: 1.98 sec, npass= 1 Memory used: 3.17 MW Number of p-space configurations: 3 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 1 -262.84916146 Number of blocks in overlap matrix: 16 Smallest eigenvalue: 0.21D-02 Number of N-2 electron functions: 324 Number of N-1 electron functions: 117332 Number of internal configurations: 6126 Number of singly external configurations: 4625344 Number of doubly external configurations: 2426130 Total number of contracted configurations: 7057600 Total number of uncontracted configurations: 639155236 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.36D-01 FXMAX= 0.17D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 209.08204438 Core energy: -321.97404137 Zeroth-order valence energy: -21.52554997 Zeroth-order total energy: -134.41754696 First-order energy: -128.43161449 Diagonal Coupling coefficients finished. Storage: 7417671 words, CPU-Time: 0.21 seconds. Energy denominators for pairs finished in 0 passes. Storage: 679159 words, CPU-time: 0.00 seconds. A level shift of 0.30 is applied. ITER. STATE ROOT SQ.NORM CORR.ENERGY TOTAL ENERGY ENERGY CHANGE DEN1 VAR(S) VAR(P) TIME 1 1 1 1.06737611 -0.02021283 -262.86937429 -0.02021283 -0.87581544 0.67D-01 0.17D+00 4.24 2 1 1 1.23629616 -0.94577828 -263.79493974 -0.92556545 0.00170992 0.17D-03 0.18D-03 7.44 3 1 1 1.23549479 -0.94640479 -263.79556625 -0.00062651 -0.00064304 0.23D-05 0.42D-06 10.64 4 1 1 1.23560013 -0.94644173 -263.79560318 -0.00003693 0.00001647 0.13D-07 0.10D-07 13.84 5 1 1 1.23559813 -0.94644118 -263.79560263 0.00000055 -0.00000419 0.25D-09 0.48D-10 17.02 6 1 1 1.23559871 -0.94644135 -263.79560280 -0.00000017 0.00000017 0.25D-11 0.13D-11 20.22 Energies without level shift correction: 6 1 1 1.23559871 -0.87576173 -263.72492319 Energy contributions for state 1.1: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00426583 0.00190961 Space S -0.16567314 0.06591040 Space P -0.70582276 0.16777870 ===================================== Analysis of CPU times by interactions ===================================== I S P I 4.4% S 15.0% 10.3% P 0.3% 50.8% 1.4% Initialization: 14.7% Other: 3.0% Total CPU: 20.2 seconds ===================================== gnormi= 1.00190961 gnorms= 0.06591040 gnormp= 0.16777870 gnorm= 1.23559871 ecorri= -0.00426583 ecorrs= -0.16567314 ecorrp= -0.70582276 ecorr= -0.94644135 Reference coefficients greater than 0.0500000 ============================================= 222220222222220220 0.9328846 22222/222\222/022\ 0.1738772 222222222222200220 -0.1600474 222220222022220222 -0.1488890 2222/0222\2222/22\ 0.1023737 2222//2222222\\220 0.0918781 2222/\2222222/\220 0.0847195 2222/\222222220220 -0.0690614 RESULTS FOR STATE 1.1 ===================== Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed) Energy contributions of configuration classes CLASS SQ.NORM ECORR1 ECORR2 +++++++++++++++++++++++++++++++++++++++++++++++++++ Internals 0.00190961 -0.00426583 0.93722107 Singles 0.06591040 -0.16567312 -0.35808803 Pairs 0.16777870 -0.70582274 -1.52557439 Total 1.23559871 -0.87576169 -0.94644135 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -262.84916146 Nuclear energy 209.08204438 Kinetic energy 263.17755042 One electron energy -768.87936440 Two electron energy 296.00171722 Virial quotient -1.00234842 Correlation energy -0.94644135 !RSPT2 STATE 1.1 Energy -263.795602804265 Properties without orbital relaxation: !RSPT2 STATE 1.1 Dipole moment 0.00000000 0.00000000 0.00000000 Dipole moment /Debye 0.00000000 0.00000000 0.00000000 !RSPT expec <1.1|H|1.1> -263.629508782907 Correlation energy -0.96419611 !RSPT3 STATE 1.1 Energy -263.813357566029 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 1616.38 500 700 610 900 950 970 1001 129 960 1100 VAR GEOM BASINP SYMINP ZMAT AOBASIS BASIS P2S ABASIS S 1400 1410 1200 1210 1080 1600 1650 1300 1700 1380 T V H0 H01 AOSYM SMH MOLCAS ERIS OPER JKOP 2 9 19.78 500 610 700 1000 520 2100 2140 1001 2141 VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF PROGRAMS * TOTAL RS3 MULTI INT RESTART CPU TIMES * 228.76 176.37 7.48 44.79 0.02 REAL TIME * 355.35 SEC DISK USED * 5.34 GB ********************************************************************************************************************************** PROGRAM * CI (Multireference internally contracted CI) Authors: H.-J. Werner, P.J. Knowles, 1987 PROGRAM * RS3 (Multireference RS Perturbation Theory) Authors: H.-J. Werner (1993), P. Celani (1998) Level shift= 0.30 Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.00D-06 Number of optimized states: 1 Roots: 1 Number of reference states: 1 Roots: 1 Reference symmetry: 8 Singlet Number of electrons: 42 Maximum number of shells: 6 Maximum number of spin couplings: 42 Reference space: 80 conf 136 CSFs N elec internal: 20234 conf 46526 CSFs N-1 el internal: 25052 conf 112688 CSFs N-2 el internal: 9874 conf 81485 CSFs Number of electrons in valence space: 30 Maximum number of open shell orbitals in reference space: 6 Maximum number of open shell orbitals in internal spaces: 10 Number of core orbitals: 6 ( 2 0 1 0 2 0 1 0 ) Number of closed-shell orbitals: 10 ( 3 0 3 0 2 0 2 0 ) Number of active orbitals: 8 ( 1 2 0 1 1 2 0 1 ) Number of external orbitals: 344 ( 59 32 53 27 60 32 54 27 ) Molecular orbitals read from record 2141.2 Type=MCSCF/CANONICAL (state averaged) Coulomb and exchange operators available. No transformation done. Number of p-space configurations: 8 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 1 -262.63221386 Number of blocks in overlap matrix: 16 Smallest eigenvalue: 0.34D-01 Number of N-2 electron functions: 324 Number of N-1 electron functions: 112688 Number of internal configurations: 5666 Number of singly external configurations: 4434739 Number of doubly external configurations: 2426130 Total number of contracted configurations: 6866535 Total number of uncontracted configurations: 628909462 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.46D-01 FXMAX= 0.17D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 209.08204438 Core energy: -321.97404137 Zeroth-order valence energy: -20.99503805 Zeroth-order total energy: -133.88703504 First-order energy: -128.74517883 Diagonal Coupling coefficients finished. Storage: 6773008 words, CPU-Time: 0.19 seconds. Energy denominators for pairs finished in 0 passes. Storage: 646465 words, CPU-time: 0.00 seconds. A level shift of 0.30 is applied. ITER. STATE ROOT SQ.NORM CORR.ENERGY TOTAL ENERGY ENERGY CHANGE DEN1 VAR(S) VAR(P) TIME 1 1 1 1.09763664 -0.02929099 -262.66150486 -0.02929099 -0.91725540 0.98D-01 0.17D+00 1.66 2 1 1 1.27440964 -1.00584974 -263.63806360 -0.97655874 0.00160668 0.34D-03 0.17D-03 4.73 3 1 1 1.27444369 -1.00690858 -263.63912245 -0.00105885 -0.00074231 0.42D-05 0.48D-06 7.81 4 1 1 1.27455364 -1.00694817 -263.63916203 -0.00003959 0.00001167 0.50D-07 0.13D-07 10.91 5 1 1 1.27455678 -1.00694917 -263.63916303 -0.00000100 -0.00000532 0.19D-08 0.13D-09 13.99 6 1 1 1.27455738 -1.00694935 -263.63916322 -0.00000019 0.00000014 0.46D-10 0.45D-11 17.05 Energies without level shift correction: 6 1 1 1.27455738 -0.92458214 -263.55679600 Energy contributions for state 1.8: =================================== Energy contr. SQ.Norm of FOWF Space I -0.01004900 0.00781955 Space S -0.21154670 0.09628301 Space P -0.70298644 0.17045482 ===================================== Analysis of CPU times by interactions ===================================== I S P I 5.1% S 17.0% 12.3% P 0.3% 57.8% 1.5% Initialization: 2.5% Other: 3.5% Total CPU: 17.1 seconds ===================================== gnormi= 1.00781955 gnorms= 0.09628301 gnormp= 0.17045482 gnorm= 1.27455738 ecorri= -0.01004900 ecorrs= -0.21154670 ecorrp= -0.70298644 ecorr= -1.00694935 Reference coefficients greater than 0.0500000 ============================================= 222/2022222222022\ 0.8997561 22222/222222/\022\ -0.1938569 222/2/222\2222\220 0.1592886 222/\/22222222022\ -0.1264462 222/202222222\/22\ 0.1222032 222220222/22\20222 -0.1199924 22222/222222\/022\ -0.1047896 222222222/22\20220 0.0995167 222/2222222220022\ -0.0865971 222/2222202222022\ -0.0842595 222/0222222222022\ -0.0651623 222/2022202222222\ -0.0564920 222///2222222\\22\ 0.0560204 2222/2222222\/022\ 0.0538878 222//0222\2222\222 -0.0519602 RESULTS FOR STATE 1.8 ===================== Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed) Energy contributions of configuration classes CLASS SQ.NORM ECORR1 ECORR2 +++++++++++++++++++++++++++++++++++++++++++++++++++ Internals 0.00781955 -0.01004899 0.98506082 Singles 0.09628301 -0.21154665 -0.46078499 Pairs 0.17045482 -0.70298641 -1.53122518 Total 1.27455738 -0.92458205 -1.00694935 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -262.63221386 Nuclear energy 209.08204438 Kinetic energy 263.16130093 One electron energy -768.46440061 Two electron energy 295.74319302 Virial quotient -1.00181585 Correlation energy -1.00694935 !RSPT2 STATE 1.8 Energy -263.639163217724 Properties without orbital relaxation: !RSPT2 STATE 1.8 Dipole moment 0.00000000 0.00000000 0.00000000 Dipole moment /Debye 0.00000000 0.00000000 0.00000000 !RSPT expec <1.8|H|1.8> -263.411984714497 Correlation energy -0.99386265 !RSPT3 STATE 1.8 Energy -263.626076511054 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 1616.38 500 700 610 900 950 970 1001 129 960 1100 VAR GEOM BASINP SYMINP ZMAT AOBASIS BASIS P2S ABASIS S 1400 1410 1200 1210 1080 1600 1650 1300 1700 1380 T V H0 H01 AOSYM SMH MOLCAS ERIS OPER JKOP 2 9 19.78 500 610 700 1000 520 2100 2140 1001 2141 VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF PROGRAMS * TOTAL RS3 RS3 MULTI INT RESTART CPU TIMES * 395.29 166.53 176.37 7.48 44.79 0.02 REAL TIME * 526.76 SEC DISK USED * 5.34 GB ********************************************************************************************************************************** PROGRAM * CI (Multireference internally contracted CI) Authors: H.-J. Werner, P.J. Knowles, 1987 PROGRAM * RS3 (Multireference RS Perturbation Theory) Authors: H.-J. Werner (1993), P. Celani (1998) IPEA shift= 0.25 Level shift= 0.30 Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.00D-06 Number of optimized states: 1 Roots: 1 Number of reference states: 1 Roots: 1 Reference symmetry: 1 Singlet Number of electrons: 42 Maximum number of shells: 6 Maximum number of spin couplings: 42 Reference space: 128 conf 176 CSFs N elec internal: 20454 conf 46746 CSFs N-1 el internal: 30196 conf 117332 CSFs N-2 el internal: 14571 conf 82886 CSFs Number of electrons in valence space: 30 Maximum number of open shell orbitals in reference space: 6 Maximum number of open shell orbitals in internal spaces: 10 Number of core orbitals: 6 ( 2 0 1 0 2 0 1 0 ) Number of closed-shell orbitals: 10 ( 3 0 3 0 2 0 2 0 ) Number of active orbitals: 8 ( 1 2 0 1 1 2 0 1 ) Number of external orbitals: 344 ( 59 32 53 27 60 32 54 27 ) Molecular orbitals read from record 2141.2 Type=MCSCF/CANONICAL (state averaged) Coulomb and exchange operators available. No transformation done. Number of p-space configurations: 3 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 1 -262.84916146 Number of blocks in overlap matrix: 16 Smallest eigenvalue: 0.21D-02 Number of N-2 electron functions: 324 Number of N-1 electron functions: 117332 Number of internal configurations: 6126 Number of singly external configurations: 4625344 Number of doubly external configurations: 2426130 Total number of contracted configurations: 7057600 Total number of uncontracted configurations: 639155236 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.36D-01 FXMAX= 0.17D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 209.08204438 Core energy: -321.97404137 Zeroth-order valence energy: -14.15063982 Zeroth-order total energy: -127.04263681 First-order energy: -135.80652464 Diagonal Coupling coefficients finished. Storage: 7417671 words, CPU-Time: 0.22 seconds. Energy denominators for pairs finished in 0 passes. Storage: 679159 words, CPU-time: 0.00 seconds. A level shift of 0.30 is applied. ITER. STATE ROOT SQ.NORM CORR.ENERGY TOTAL ENERGY ENERGY CHANGE DEN1 VAR(S) VAR(P) TIME 1 1 1 1.06302622 -0.01890787 -262.86806932 -0.01890787 -0.87005590 0.63D-01 0.17D+00 1.74 2 1 1 1.23123408 -0.93874358 -263.78790504 -0.91983572 0.00152734 0.13D-03 0.17D-03 4.94 3 1 1 1.23043921 -0.93929849 -263.78845995 -0.00055491 -0.00058765 0.17D-05 0.33D-06 8.12 4 1 1 1.23053568 -0.93933187 -263.78849333 -0.00003339 0.00001303 0.72D-08 0.77D-08 11.32 5 1 1 1.23053393 -0.93933135 -263.78849281 0.00000052 -0.00000349 0.13D-09 0.29D-10 14.50 6 1 1 1.23053440 -0.93933149 -263.78849295 -0.00000014 0.00000012 0.91D-12 0.71D-12 17.69 Energies without level shift correction: 6 1 1 1.23053440 -0.87017117 -263.71933263 Energy contributions for state 1.1: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00415547 0.00179956 Space S -0.16154706 0.06188233 Space P -0.70446864 0.16685251 ===================================== Analysis of CPU times by interactions ===================================== I S P I 5.1% S 17.4% 11.8% P 0.3% 58.0% 1.5% Initialization: 2.7% Other: 3.3% Total CPU: 17.7 seconds ===================================== gnormi= 1.00179956 gnorms= 0.06188233 gnormp= 0.16685251 gnorm= 1.23053440 ecorri= -0.00415547 ecorrs= -0.16154706 ecorrp= -0.70446864 ecorr= -0.93933149 Reference coefficients greater than 0.0500000 ============================================= 222220222222220220 0.9328846 22222/222\222/022\ 0.1738772 222222222222200220 -0.1600474 222220222022220222 -0.1488890 2222/0222\2222/22\ 0.1023737 2222//2222222\\220 0.0918781 2222/\2222222/\220 0.0847195 2222/\222222220220 -0.0690614 RESULTS FOR STATE 1.1 ===================== Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed) Energy contributions of configuration classes CLASS SQ.NORM ECORR1 ECORR2 +++++++++++++++++++++++++++++++++++++++++++++++++++ Internals 0.00179956 -0.00415547 0.93035996 Singles 0.06188233 -0.16154705 -0.34877330 Pairs 0.16685251 -0.70446862 -1.52091815 Total 1.23053440 -0.87017114 -0.93933149 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -262.84916146 Nuclear energy 209.08204438 Kinetic energy 263.18445869 One electron energy -768.89470184 Two electron energy 296.02416451 Virial quotient -1.00229510 Correlation energy -0.93933149 !RSPT2 STATE 1.1 Energy -263.788492946359 Properties without orbital relaxation: !RSPT2 STATE 1.1 Dipole moment 0.00000000 0.00000000 0.00000000 Dipole moment /Debye 0.00000000 0.00000000 0.00000000 !RSPT expec <1.1|H|1.1> -263.632550466342 Correlation energy -0.96398709 !RSPT3 STATE 1.1 Energy -263.813148550989 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 1616.38 500 700 610 900 950 970 1001 129 960 1100 VAR GEOM BASINP SYMINP ZMAT AOBASIS BASIS P2S ABASIS S 1400 1410 1200 1210 1080 1600 1650 1300 1700 1380 T V H0 H01 AOSYM SMH MOLCAS ERIS OPER JKOP 2 9 19.78 500 610 700 1000 520 2100 2140 1001 2141 VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF PROGRAMS * TOTAL RS3 RS3 RS3 MULTI INT RESTART CPU TIMES * 568.25 172.94 166.53 176.37 7.48 44.79 0.02 REAL TIME * 704.29 SEC DISK USED * 5.34 GB ********************************************************************************************************************************** PROGRAM * CI (Multireference internally contracted CI) Authors: H.-J. Werner, P.J. Knowles, 1987 PROGRAM * RS3 (Multireference RS Perturbation Theory) Authors: H.-J. Werner (1993), P. Celani (1998) IPEA shift= 0.25 Level shift= 0.30 Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.00D-06 Number of optimized states: 1 Roots: 1 Number of reference states: 1 Roots: 1 Reference symmetry: 8 Singlet Number of electrons: 42 Maximum number of shells: 6 Maximum number of spin couplings: 42 Reference space: 80 conf 136 CSFs N elec internal: 20234 conf 46526 CSFs N-1 el internal: 25052 conf 112688 CSFs N-2 el internal: 9874 conf 81485 CSFs Number of electrons in valence space: 30 Maximum number of open shell orbitals in reference space: 6 Maximum number of open shell orbitals in internal spaces: 10 Number of core orbitals: 6 ( 2 0 1 0 2 0 1 0 ) Number of closed-shell orbitals: 10 ( 3 0 3 0 2 0 2 0 ) Number of active orbitals: 8 ( 1 2 0 1 1 2 0 1 ) Number of external orbitals: 344 ( 59 32 53 27 60 32 54 27 ) Molecular orbitals read from record 2141.2 Type=MCSCF/CANONICAL (state averaged) Coulomb and exchange operators available. No transformation done. Number of p-space configurations: 8 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 1 -262.63221386 Number of blocks in overlap matrix: 16 Smallest eigenvalue: 0.34D-01 Number of N-2 electron functions: 324 Number of N-1 electron functions: 112688 Number of internal configurations: 5666 Number of singly external configurations: 4434739 Number of doubly external configurations: 2426130 Total number of contracted configurations: 6866535 Total number of uncontracted configurations: 628909462 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.46D-01 FXMAX= 0.17D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 209.08204438 Core energy: -321.97404137 Zeroth-order valence energy: -13.88726825 Zeroth-order total energy: -126.77926524 First-order energy: -135.85294862 Diagonal Coupling coefficients finished. Storage: 6773008 words, CPU-Time: 0.19 seconds. Energy denominators for pairs finished in 0 passes. Storage: 646465 words, CPU-time: 0.00 seconds. A level shift of 0.30 is applied. ITER. STATE ROOT SQ.NORM CORR.ENERGY TOTAL ENERGY ENERGY CHANGE DEN1 VAR(S) VAR(P) TIME 1 1 1 1.08217713 -0.02465314 -262.65686700 -0.02465314 -0.89885399 0.82D-01 0.17D+00 1.63 2 1 1 1.25388330 -0.98048127 -263.61269514 -0.95582813 0.00131163 0.20D-03 0.14D-03 4.71 3 1 1 1.25365769 -0.98125087 -263.61346474 -0.00076960 -0.00060321 0.18D-05 0.28D-06 7.78 4 1 1 1.25375203 -0.98128338 -263.61349724 -0.00003250 0.00000626 0.93D-08 0.62D-08 10.87 5 1 1 1.25375214 -0.98128344 -263.61349731 -0.00000006 -0.00000338 0.15D-09 0.23D-10 13.94 Energies without level shift correction: 5 1 1 1.25375214 -0.90515780 -263.53737166 Energy contributions for state 1.8: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00864875 0.00542796 Space S -0.19861416 0.08130557 Space P -0.69789489 0.16701861 ===================================== Analysis of CPU times by interactions ===================================== I S P I 6.2% S 16.9% 11.8% P 0.4% 56.6% 1.5% Initialization: 2.9% Other: 3.7% Total CPU: 13.9 seconds ===================================== gnormi= 1.00542796 gnorms= 0.08130557 gnormp= 0.16701861 gnorm= 1.25375214 ecorri= -0.00864875 ecorrs= -0.19861416 ecorrp= -0.69789489 ecorr= -0.98128344 Reference coefficients greater than 0.0500000 ============================================= 222/2022222222022\ 0.8997561 22222/222222/\022\ -0.1938569 222/2/222\2222\220 0.1592886 222/\/22222222022\ -0.1264462 222/202222222\/22\ 0.1222032 222220222/22\20222 -0.1199924 22222/222222\/022\ -0.1047896 222222222/22\20220 0.0995167 222/2222222220022\ -0.0865971 222/2222202222022\ -0.0842595 222/0222222222022\ -0.0651623 222/2022202222222\ -0.0564920 222///2222222\\22\ 0.0560204 2222/2222222\/022\ 0.0538878 222//0222\2222\222 -0.0519602 RESULTS FOR STATE 1.8 ===================== Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed) Energy contributions of configuration classes CLASS SQ.NORM ECORR1 ECORR2 +++++++++++++++++++++++++++++++++++++++++++++++++++ Internals 0.00542796 -0.00864874 0.96253122 Singles 0.08130557 -0.19861420 -0.43063608 Pairs 0.16701861 -0.69789489 -1.51317859 Total 1.25375214 -0.90515783 -0.98128344 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -262.63221386 Nuclear energy 209.08204438 Kinetic energy 263.14689936 One electron energy -768.49190320 Two electron energy 295.79636151 Virial quotient -1.00177315 Correlation energy -0.98128344 !RSPT2 STATE 1.8 Energy -263.613497305485 Properties without orbital relaxation: !RSPT2 STATE 1.8 Dipole moment 0.00000000 0.00000000 0.00000000 Dipole moment /Debye 0.00000000 0.00000000 0.00000000 !RSPT expec <1.8|H|1.8> -263.424589326717 Correlation energy -0.99344284 !RSPT3 STATE 1.8 Energy -263.625656703142 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 1616.38 500 700 610 900 950 970 1001 129 960 1100 VAR GEOM BASINP SYMINP ZMAT AOBASIS BASIS P2S ABASIS S 1400 1410 1200 1210 1080 1600 1650 1300 1700 1380 T V H0 H01 AOSYM SMH MOLCAS ERIS OPER JKOP 2 9 19.78 500 610 700 1000 520 2100 2140 1001 2141 VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF PROGRAMS * TOTAL RS3 RS3 RS3 RS3 MULTI INT RESTART CPU TIMES * 731.60 163.36 172.94 166.53 176.37 7.48 44.79 0.02 REAL TIME * 873.26 SEC DISK USED * 5.34 GB ********************************************************************************************************************************** RS3/aug-cc-pVTZ energy= -263.625656703142 RS3 RS3 RS3 RS3 MULTI -263.62565670 -263.81314855 -263.62607651 -263.81335757 -262.63221386 ********************************************************************************************************************************** Molpro calculation terminated